4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C188H147ClF9N47O36 — CID 157118553

IUPAC4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)c1ccc(F)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4ncnc4n3)cc2N1
InChIInChI=1S/C25H20F2N6O4.C25H20N6O6.C24H20FN5O4.C24H19N7O6.C23H17F2N5O4.C23H19FN6O4.C22H16ClFN6O4.C22H16F2N6O4/c1-13(15-3-5-16(26)6-4-15)30-25(36)20-9-19(32-23-17(27)11-29-33(20)23)24(35)28-10-14-2-7-21-18(8-14)31-22(34)12-37-21;32-22-13-37-20-6-3-15(9-17(20)30-22)12-26-23(33)18-10-19(31-21(29-18)7-8-28-31)24(34)27-11-14-1-4-16(5-2-14)25(35)36;1-14-10-16(4-7-18(14)25)13-26-22(31)19-11-20(30-21(29-19)8-9-28-30)23(32)27-12-15-2-5-17(6-3-15)24(33)34;32-20-11-37-19-6-3-14(7-16(19)29-20)10-25-21(33)17-8-18(31-24(30-17)27-12-28-31)22(34)26-9-13-1-4-15(5-2-13)23(35)36;24-16-6-3-14(9-17(16)25)12-26-21(31)18-10-19(30-20(29-18)7-8-28-30)22(32)27-11-13-1-4-15(5-2-13)23(33)34;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34;23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-9,11,13H,10,12H2,1H3,(H,28,35)(H,30,36)(H,31,34);1-10H,11-13H2,(H,26,33)(H,27,34)(H,30,32)(H,35,36);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34);1-8,12H,9-11H2,(H,25,33)(H,26,34)(H,29,32)(H,35,36);1-10H,11-12H2,(H,26,31)(H,27,32)(H,33,34);2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);2*1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t13-;;;;;;;/m0......./s1
InChIKeyAHRMUJXRPYKNJT-GKBOGBQISA-N
MW3846.97 g/mol
LogP17.26
Rot. Bonds55

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 157118553) has the molecular formula C188H147ClF9N47O36 and a molecular weight of 3846.97 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID157118553
Molecular FormulaC188H147ClF9N47O36
Molecular Weight3846.97 g/mol
Exact Mass3844.07
IUPAC Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)c1ccc(F)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4ncnc4n3)cc2N1
InChIInChI=1S/C25H20F2N6O4.C25H20N6O6.C24H20FN5O4.C24H19N7O6.C23H17F2N5O4.C23H19FN6O4.C22H16ClFN6O4.C22H16F2N6O4/c1-13(15-3-5-16(26)6-4-15)30-25(36)20-9-19(32-23-17(27)11-29-33(20)23)24(35)28-10-14-2-7-21-18(8-14)31-22(34)12-37-21;32-22-13-37-20-6-3-15(9-17(20)30-22)12-26-23(33)18-10-19(31-21(29-18)7-8-28-31)24(34)27-11-14-1-4-16(5-2-14)25(35)36;1-14-10-16(4-7-18(14)25)13-26-22(31)19-11-20(30-21(29-19)8-9-28-30)23(32)27-12-15-2-5-17(6-3-15)24(33)34;32-20-11-37-19-6-3-14(7-16(19)29-20)10-25-21(33)17-8-18(31-24(30-17)27-12-28-31)22(34)26-9-13-1-4-15(5-2-13)23(35)36;24-16-6-3-14(9-17(16)25)12-26-21(31)18-10-19(30-20(29-18)7-8-28-30)22(32)27-11-13-1-4-15(5-2-13)23(33)34;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34;23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-9,11,13H,10,12H2,1H3,(H,28,35)(H,30,36)(H,31,34);1-10H,11-13H2,(H,26,33)(H,27,34)(H,30,32)(H,35,36);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34);1-8,12H,9-11H2,(H,25,33)(H,26,34)(H,29,32)(H,35,36);1-10H,11-12H2,(H,26,31)(H,27,32)(H,33,34);2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);2*1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t13-;;;;;;;/m0......./s1
InChIKeyAHRMUJXRPYKNJT-GKBOGBQISA-N
XLogP17.26
TPSA1134.77 Ų
H-Bond Donors26
H-Bond Acceptors57
Rotatable Bonds55
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003846.97
LogP ≤ 517.26
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1057

Analyze 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 157118553) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)c1ccc(F)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)cc1.O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)cc1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4nccc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4ncnc4n3)cc2N1.
What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AHRMUJXRPYKNJT-GKBOGBQISA-N. The full InChI is InChI=1S/C25H20F2N6O4.C25H20N6O6.C24H20FN5O4.C24H19N7O6.C23H17F2N5O4.C23H19FN6O4.C22H16ClFN6O4.C22H16F2N6O4/c1-13(15-3-5-16(26)6-4-15)30-25(36)20-9-19(32-23-17(27)11-29-33(20)23)24(35)28-10-14-2-7-21-18(8-14)31-22(34)12-37-21;32-22-13-37-20-6-3-15(9-17(20)30-22)12-26-23(33)18-10-19(31-21(29-18)7-8-28-31)24(34)27-11-14-1-4-16(5-2-14)25(35)36;1-14-10-16(4-7-18(14)25)13-26-22(31)19-11-20(30-21(29-19)8-9-28-30)23(32)27-12-15-2-5-17(6-3-15)24(33)34;32-20-11-37-19-6-3-14(7-16(19)29-20)10-25-21(33)17-8-18(31-24(30-17)27-12-28-31)22(34)26-9-13-1-4-15(5-2-13)23(35)36;24-16-6-3-14(9-17(16)25)12-26-21(31)18-10-19(30-20(29-18)7-8-28-30)22(32)27-11-13-1-4-15(5-2-13)23(33)34;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34;23-15-6-3-13(7-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-9,11,13H,10,12H2,1H3,(H,28,35)(H,30,36)(H,31,34);1-10H,11-13H2,(H,26,33)(H,27,34)(H,30,32)(H,35,36);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34);1-8,12H,9-11H2,(H,25,33)(H,26,34)(H,29,32)(H,35,36);1-10H,11-12H2,(H,26,31)(H,27,32)(H,33,34);2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);2*1-8,11H,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t13-;;;;;;;/m0......./s1.
What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 3846.97 g/mol, XLogP of 17.26, 55 rotatable bonds, 26 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;3-fluoro-7-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 157118553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).